2-methoxyethyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

• ChemBase编号: 790221
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)OCCOC)CC1
• Canonical SMILES: COCCOC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C18H30N2O4/c1-23-12-13-24-17(22)19-11-9-18(14-19)8-5-10-20(16(18)21)15-6-3-2-4-7-15/h15H,2-14H2,1H3
• InChIKey: CJGZKUDVANDCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: 2-methoxyethyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: 2-methoxyethyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7405571
• LogD (pH = 7.4): 1.740559
• Log P: 1.740559
• 摩尔折射率: 90.5535 cm^3
• 极化性: 35.53797 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.35
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5